N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide

C19H21BrN2O3S — CID 24981537

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Br)c(C)s1
InChIInChI=1S/C19H21BrN2O3S/c1-12-10-14(13(2)26-12)17(23)8-9-19(25)22(3)11-18(24)21-16-7-5-4-6-15(16)20/h4-7,10H,8-9,11H2,1-3H3,(H,21,24)
InChIKeyHKMAMVDGPLTUEK-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.19
Rot. Bonds7

About N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide

N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide (PubChem CID 24981537) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide
PubChem CID24981537
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Br)c(C)s1
InChIInChI=1S/C19H21BrN2O3S/c1-12-10-14(13(2)26-12)17(23)8-9-19(25)22(3)11-18(24)21-16-7-5-4-6-15(16)20/h4-7,10H,8-9,11H2,1-3H3,(H,21,24)
InChIKeyHKMAMVDGPLTUEK-UHFFFAOYSA-N
XLogP4.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide (CID 24981537) is N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Br)c(C)s1.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide?
The InChIKey is HKMAMVDGPLTUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-12-10-14(13(2)26-12)17(23)8-9-19(25)22(3)11-18(24)21-16-7-5-4-6-15(16)20/h4-7,10H,8-9,11H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide has a molecular weight of 437.36 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 24981537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).